methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate

C15H28N2O2 — CID 114242474

IUPACmethyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate
SMILESC=CC(NCCCN(C)C1CCCCC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-4-14(15(18)19-3)16-11-8-12-17(2)13-9-6-5-7-10-13/h4,13-14,16H,1,5-12H2,2-3H3
InChIKeyGWDPEFKUROAQFP-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.96
Rot. Bonds8

About methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate

methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate (PubChem CID 114242474) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate
PubChem CID114242474
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate
SMILESC=CC(NCCCN(C)C1CCCCC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-4-14(15(18)19-3)16-11-8-12-17(2)13-9-6-5-7-10-13/h4,13-14,16H,1,5-12H2,2-3H3
InChIKeyGWDPEFKUROAQFP-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
N-[3-[cyclohexyl(methyl)amino]propyl]-2-methoxypropanamide
CID 112685751
2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 54880376
methyl 3-[2-[cyclopentyl(methyl)amino]ethylamino]-2-methylbutanoate
CID 79397246
2-[3-[cyclohexyl(methyl)amino]propylamino]pentanoic acid
CID 83038523
N'-cyclohexyl-N'-methyl-N-(3-methylpentan-2-yl)propane-1,3-diamine
CID 54880326
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-2-methylbutanamide;dihydrochloride
CID 120503009
ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
CID 80547560
4-[cyclohexyl(methyl)amino]butanehydrazide
CID 63568701
4-[cycloheptyl(methyl)amino]butanehydrazide
CID 63571638
2-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 107904686
6-amino-N-[3-[cyclohexyl(methyl)amino]propyl]hexanamide
CID 60981769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate?
The IUPAC name of methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate (CID 114242474) is methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate.
What is the SMILES notation for methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate?
The canonical SMILES for methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate is C=CC(NCCCN(C)C1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate?
The InChIKey is GWDPEFKUROAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-4-14(15(18)19-3)16-11-8-12-17(2)13-9-6-5-7-10-13/h4,13-14,16H,1,5-12H2,2-3H3.
What are the key properties of methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate?
methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate has a molecular weight of 268.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate is sourced from PubChem (CID 114242474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).